(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid

C14H21NO4S — CID 42255460

IUPAC(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-5-12(13(16)17)15-20(18,19)11-8-6-10(7-9-11)14(2,3)4/h6-9,12,15H,5H2,1-4H3,(H,16,17)/t12-/m0/s1
InChIKeyHQGQBOMAMFWRCM-LBPRGKRZSA-N
MW299.39 g/mol
LogP2.13
Rot. Bonds5

About (2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid

(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid (PubChem CID 42255460) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
PubChem CID42255460
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-5-12(13(16)17)15-20(18,19)11-8-6-10(7-9-11)14(2,3)4/h6-9,12,15H,5H2,1-4H3,(H,16,17)/t12-/m0/s1
InChIKeyHQGQBOMAMFWRCM-LBPRGKRZSA-N
XLogP2.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 93252469
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
2-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 71945727
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 135183823
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid
CID 140522092
2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid
CID 43386785
2-[[7-(1-carboxypropylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]butanoic acid
CID 3110544
(2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid
CID 134135313
(2S)-2-(benzenesulfonamido)butanoate
CID 6944962

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid (CID 42255460) is (2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid is CC[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid?
The InChIKey is HQGQBOMAMFWRCM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-12(13(16)17)15-20(18,19)11-8-6-10(7-9-11)14(2,3)4/h6-9,12,15H,5H2,1-4H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid?
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 42255460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).